2-[4-(trifluoromethyl)phenyl]-3,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidin-4-one

C14H11F3N2OS — CID 135741892

IUPAC2-[4-(trifluoromethyl)phenyl]-3,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1SCCC2
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)9-5-3-8(4-6-9)12-18-10-2-1-7-21-11(10)13(20)19-12/h3-6H,1-2,7H2,(H,18,19,20)
InChIKeyBTCPLJSFXYRLAO-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.49
Rot. Bonds1

About 2-[4-(trifluoromethyl)phenyl]-3,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidin-4-one

2-[4-(trifluoromethyl)phenyl]-3,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidin-4-one (PubChem CID 135741892) has the molecular formula C14H11F3N2OS and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-3,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-3,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidin-4-one
PubChem CID135741892
Molecular FormulaC14H11F3N2OS
Molecular Weight312.32 g/mol
Exact Mass312.05
IUPAC Name2-[4-(trifluoromethyl)phenyl]-3,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1SCCC2
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)9-5-3-8(4-6-9)12-18-10-2-1-7-21-11(10)13(20)19-12/h3-6H,1-2,7H2,(H,18,19,20)
InChIKeyBTCPLJSFXYRLAO-UHFFFAOYSA-N
XLogP3.49
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Xav-939
CID 135418940
6-Methyl-2-(4-(trifluoromethyl)phenyl)pyrimidin-4-ol
CID 135435537
4-Hydroxy-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 135410007
6-(Nonafluorobutyl)-2-phenylpyrimidin-4(3H)-one
CID 135446520
2-(4-(Trifluoromethyl)phenyl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 135741330
2-[4-(Trifluoromethyl)phenyl]-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-4-one
CID 136244504
2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-3H-thiopyrano[4,3-d]pyrimidine-4,5-dione
CID 137637696
2-(4-Methylphenyl)-6-(trifluoromethyl)-4-pyrimidinol
CID 135406355
2-Phenyl-6-[(phenylsulfanyl)methyl]-4-pyrimidinol
CID 135472888
2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135424128
4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 135545012
2-(4-Tert-butylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171345945

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-3,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-3,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidin-4-one (CID 135741892) is 2-[4-(trifluoromethyl)phenyl]-3,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-3,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-3,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1SCCC2.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-3,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidin-4-one?
The InChIKey is BTCPLJSFXYRLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2OS/c15-14(16,17)9-5-3-8(4-6-9)12-18-10-2-1-7-21-11(10)13(20)19-12/h3-6H,1-2,7H2,(H,18,19,20).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-3,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidin-4-one?
2-[4-(trifluoromethyl)phenyl]-3,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidin-4-one has a molecular weight of 312.32 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-3,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135741892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).